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IBS-ZINC00547394

 MMsINC code: MMs01752932
Type: Neutral
Formula: C12H14BrO3P
SMILES:   BrCC(P(OC)(=O)C#CC)(O)c1ccccc1
InChI:   InChI=1/C12H14BrO3P/c1-3-9-17(15,16-2)12(14,10-13)11-7-5-4-6-8-11/h4-8,14H,10H2,1-2H3/t12-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=94.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.119 g/mol  logS: -3.06323  SlogP: 2.37321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103146  Sterimol/B1: 3.04678  Sterimol/B2: 3.39734  Sterimol/B3: 5.09093
  Sterimol/B4: 6.19478  Sterimol/L: 14.0631 
 
 Surface and Volume Properties
  Accessible surface: 482.246  Positive charged surface: 268.392  Negative charged surface: 213.854  Volume: 257.625
  Hydrophobic surface: 344.138  Hydrophilic surface: 138.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.